ChemSpider 2D Image | N,N-Diethyl-4-(1,4,7-trioxa-10-azacyclododecan-10-ylcarbonyl)benzenesulfonamide | C19H30N2O6S

N,N-Diethyl-4-(1,4,7-trioxa-10-azacyclododecan-10-ylcarbonyl)benzenesulfonamide

  • Molecular FormulaC19H30N2O6S
  • Average mass414.516 Da
  • Monoisotopic mass414.182465 Da
  • ChemSpider ID3173309

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N,N-diethyl-4-(1,4,7-trioxa-10-azacyclododec-10-ylcarbonyl)- [ACD/Index Name]
N,N-Diethyl-4-(1,4,7-trioxa-10-azacyclododecan-10-ylcarbonyl)benzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-4-(1,4,7-trioxa-10-azacyclododécan-10-ylcarbonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-(1,4,7-trioxa-10-azacyclododecan-10-ylcarbonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(diethylamino)sulfonyl]phenyl 4,7,10-trioxa-1-azacyclododecyl ketone
696624-09-6 [RN]
N,N-diethyl-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzenesulfonamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3571/0151546 [DBID]
ZINC04694005 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±32.9 °C
    Index of Refraction: 1.518
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.88
    ACD/KOC (pH 5.5): 54.59
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.59
    Polar Surface Area: 94 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 352.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  170.4
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68802 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.649E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2817
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9525
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9396 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.86
      Log Koc:  1.413 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+014  hours   (4.209E+012 days)
    Half-Life from Model Lake : 1.102E+015  hours   (4.592E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.38e-008       2.52         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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